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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 15:24:43 UTC

Update Date

2021-09-14 15:47:34 UTC

HMDB ID

HMDB0004256

Secondary Accession Numbers

HMDB04256

Metabolite Identification

Common Name

7-Hydroxy-6-methyl-8-ribityl lumazine

Description

7-Hydroxy-6-methyl-8-ribityl lumazine, also known as masuda's compound V or RL-6-me-7-OH, belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. In humans, 7-hydroxy-6-methyl-8-ribityl lumazine is involved in the riboflavin metabolism pathway. 7-Hydroxy-6-methyl-8-ribityl lumazine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 7-hydroxy-6-methyl-8-ribityl lumazine a potential biomarker for the consumption of these foods. 7-Hydroxy-6-methyl-8-ribityl lumazine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 7-Hydroxy-6-methyl-8-ribityl lumazine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0004256
     RDKit          3D
7-Hydroxy-6-methyl-8-ribityl lumazine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.8906    0.2045   -2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.2029   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    0.0023   -0.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.0040    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.2037    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -0.3849    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.2057    3.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -0.0060    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.0172    4.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    0.1957    2.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.2119    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.4087   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    0.6225   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.6826   -0.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8600   -1.4867    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.6108   -0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0319   -1.9294   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.1511    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6107   -0.9010    1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.3354    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    1.5850    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.4033   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.6023   -2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.2804   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -0.4514   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -0.1495   -3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.3597    4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.1292    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.3130   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.2455   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.4528    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.0269   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -1.9628   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.3593   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.3097    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.7029    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.8728   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.7999    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.0259   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22  2  2  0
 11  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  6
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  6
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  END


  Mrv0541 02231219552D          

 23 24  0  0  1  0            999 V2000
   -0.3805    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    0.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    2.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -1.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8115    1.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    2.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4909   -1.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.4623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5793   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -3.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004256

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1

> <INCHI_KEY>
COXMGTTXHPRZBO-BBVRLYRLSA-N

> <FORMULA>
C12H16N4O7

> <MOLECULAR_WEIGHT>
328.278

> <EXACT_MASS>
328.101898886

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.10530632025661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-2.8092891663333326

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.388743312944385

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9680562097541365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974178808945548

> <JCHEM_POLAR_SURFACE_AREA>
175.27999999999997

> <JCHEM_REFRACTIVITY>
84.45989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004256
     RDKit          3D
7-Hydroxy-6-methyl-8-ribityl lumazine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.8906    0.2045   -2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.2029   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    0.0023   -0.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.0040    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.2037    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -0.3849    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.2057    3.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -0.0060    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.0172    4.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    0.1957    2.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.2119    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.4087   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    0.6225   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.6826   -0.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8600   -1.4867    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.6108   -0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0319   -1.9294   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.1511    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6107   -0.9010    1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.3354    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    1.5850    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.4033   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.6023   -2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.2804   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -0.4514   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -0.1495   -3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.3597    4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.1292    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.3130   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.2455   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.4528    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.0269   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -1.9628   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.3593   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.3097    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.7029    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.8728   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.7999    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.0259   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22  2  2  0
 11  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  6
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  6
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.710   1.499   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.625   0.725   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.703   3.048   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.039   0.732   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.968   1.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.393  -0.604   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.639   3.815   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.039   3.822   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.381   1.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.975   3.033   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.289   0.718   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.632  -1.932   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.381   3.048   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.060   5.363   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.717   0.739   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.296   3.822   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.399  -3.261   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.916  -1.932   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.639  -4.596   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.948  -3.261   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.414  -5.925   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.909  -4.582   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.632  -7.253   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   10                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4   15   13                                                  
CONECT   10    5   16    7                                                  
CONECT   11    5                                                            
CONECT   12    6   17   18                                                  
CONECT   13    8    9                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   12   19   20                                                  
CONECT   18   12                                                            
CONECT   19   17   21   22                                                  
CONECT   20   17                                                            
CONECT   21   19   23                                                       
CONECT   22   19                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0004256
HETATM    1  C1  UNL     1      -3.891   0.204  -2.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.116   0.203  -1.434  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.787   0.002  -0.289  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.122  -0.004   0.856  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.740  -0.204   2.073  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.975  -0.385   2.088  1.00  0.00           O  
HETATM    7  N2  UNL     1      -3.044  -0.206   3.223  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.715  -0.006   3.153  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.101  -0.017   4.272  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.037   0.196   2.011  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.656   0.212   0.830  1.00  0.00           C  
HETATM   12  N4  UNL     1      -1.023   0.409  -0.332  1.00  0.00           N  
HETATM   13  C7  UNL     1       0.433   0.623  -0.352  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.159  -0.683  -0.483  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.860  -1.487   0.592  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.591  -0.611  -0.877  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.032  -1.929  -1.259  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.561  -0.151   0.156  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.611  -0.901   1.310  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.619   1.335   0.385  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.870   1.585   1.009  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.751   0.403  -1.450  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.141   0.602  -2.675  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.178   1.280  -2.890  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.758  -0.451  -2.586  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.264  -0.150  -3.562  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.527  -0.360   4.150  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.670   1.129   0.624  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.672   1.313  -1.183  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.655  -1.245  -1.368  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.862  -2.453   0.385  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.688   0.027  -1.774  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.158  -1.963  -2.240  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.614  -0.359  -0.309  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.372  -0.310   2.067  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.837   1.703   1.079  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.651   1.873  -0.581  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.129   0.800   1.522  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.217  -0.026  -3.438  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   22   22
CONECT    3    4    4
CONECT    4    5   11
CONECT    5    6    6    7
CONECT    7    8   27
CONECT    8    9    9   10
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   22
CONECT   13   14   28   29
CONECT   14   15   16   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   36   37
CONECT   21   38
CONECT   22   23
CONECT   23   39
END

HMDB0004256
     RDKit          3D
7-Hydroxy-6-methyl-8-ribityl lumazine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.8906    0.2045   -2.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.2029   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    0.0023   -0.2892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.0040    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.2037    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -0.3849    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.2057    3.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -0.0060    3.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.0172    4.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    0.1957    2.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.2119    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.4087   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    0.6225   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.6826   -0.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8600   -1.4867    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.6108   -0.8766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0319   -1.9294   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.1511    0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6107   -0.9010    1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.3354    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    1.5850    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.4033   -1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.6023   -2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    1.2804   -2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -0.4514   -2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -0.1495   -3.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.3597    4.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.1292    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    1.3130   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -1.2455   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.4528    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.0269   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -1.9628   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.3593   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.3097    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.7029    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.8728   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.7999    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.0259   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22  2  2  0
 11  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  6
 15 31  1  0
 16 32  1  6
 17 33  1  0
 18 34  1  6
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Deoxy-1-(3,4-dihydro-7-hydroxy-6-methyl-2,4-dioxo-8(2H)-pteridinyl)-D-ribitol	ChEBI
7-Hydroxy-6-methyl-8-D-ribityllumazine	ChEBI
Masuda's compound V	ChEBI
RL-6-Me-7-OH	ChEBI
7-Oxolumazine	Kegg
6-Methyl-7-oxo-8-ribityllumazine	Kegg
CRM	HMDB

Chemical Formula

C₁₂H₁₆N₄O₇

Average Molecular Weight

328.278

Monoisotopic Molecular Weight

328.101898886

IUPAC Name

7-hydroxy-6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione

Traditional Name

7-hydroxy-6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridine-2,4-dione

CAS Registry Number

Not Available

SMILES

CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1

InChI Identifier

InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1

InChI Key

COXMGTTXHPRZBO-BBVRLYRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Pyrimidone
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Lactam
Secondary alcohol
Polyol
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pteridines (CHEBI:27581 )

Ontology

Not Available

Endogenous (HMDB: HMDB0004256)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Riboflavin Metabolism (HMDB: HMDB0004256)

Riboflavin metabolism (HMDB: HMDB0004256)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.193	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.85 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.46 m³·mol⁻¹	ChemAxon
Polarizability	30.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.442	31661259
DarkChem	[M-H]-	169.91	31661259
DeepCCS	[M+H]+	177.005	30932474
DeepCCS	[M-H]-	174.647	30932474
DeepCCS	[M-2H]-	208.316	30932474
DeepCCS	[M+Na]+	183.479	30932474
AllCCS	[M+H]+	171.4	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-6-methyl-8-ribityl lumazine	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	3830.5	Standard polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	2182.3	Standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	3526.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-6-methyl-8-ribityl lumazine,1TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2922.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TMS,isomer #2	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2896.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TMS,isomer #3	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2890.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TMS,isomer #4	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2915.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TMS,isomer #5	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2917.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TMS,isomer #6	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	3049.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2796.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #10	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2786.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #11	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2781.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #12	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2905.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #13	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2829.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #14	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2928.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #15	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2937.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #2	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2781.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #3	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2798.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #4	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2802.7	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #5	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2950.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #6	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2790.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #7	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2807.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #8	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2803.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TMS,isomer #9	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2918.7	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2744.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #10	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2865.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #11	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2744.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #12	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2739.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #13	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2843.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #14	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2765.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #15	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2847.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #16	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2845.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #17	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2749.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #18	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2838.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #19	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2830.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #2	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2777.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #20	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2862.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #3	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2760.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2867.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #5	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2753.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2739.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #7	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2863.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #8	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2756.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TMS,isomer #9	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2876.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2793.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #10	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2869.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #11	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2756.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #12	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2853.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #13	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2827.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #14	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2850.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #15	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2846.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #2	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2760.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #3	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2872.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #4	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2771.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #5	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2899.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #6	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2877.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #7	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2765.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #8	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2885.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TMS,isomer #9	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2863.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2829.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TMS,isomer #2	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2932.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TMS,isomer #3	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2899.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TMS,isomer #4	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2913.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TMS,isomer #5	CC1=C(O[Si](C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2907.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TMS,isomer #6	CC1=C(O)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2886.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,6TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2967.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,6TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	3069.2	Standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,6TMS,isomer #1	CC1=C(O[Si](C)(C)C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	3441.3	Standard polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3126.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TBDMS,isomer #2	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3157.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TBDMS,isomer #3	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3136.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TBDMS,isomer #4	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3151.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TBDMS,isomer #5	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3163.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,1TBDMS,isomer #6	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3268.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3239.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #10	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3235.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #11	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3229.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #12	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3362.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #13	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3283.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #14	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3378.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #15	CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3391.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3209.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3218.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3231.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #5	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3354.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #6	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3273.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #7	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3267.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #8	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3280.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,2TBDMS,isomer #9	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3387.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3371.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #10	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3509.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #11	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3385.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #12	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3377.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #13	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3533.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #14	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3407.7	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #15	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3530.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #16	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3547.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #17	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3381.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #18	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3508.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #19	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3499.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3365.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #20	CC1=C(O)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3541.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3387.7	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3528.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #5	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3344.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3338.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #7	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3507.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #8	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3382.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,isomer #9	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3516.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3545.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #10	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3686.7	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #11	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3578.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #12	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3698.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #13	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3688.7	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #14	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3706.5	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #15	CC1=C(O)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3690.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3527.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3689.1	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3542.4	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #5	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3697.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3707.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #7	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3536.9	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #8	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3677.0	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,4TBDMS,isomer #9	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3672.6	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3706.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TBDMS,isomer #2	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3840.8	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TBDMS,isomer #3	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3837.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3848.3	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TBDMS,isomer #5	CC1=C(O[Si](C)(C)C(C)(C)C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3834.2	Semi standard non polar	33892256
7-Hydroxy-6-methyl-8-ribityl lumazine,5TBDMS,isomer #6	CC1=C(O)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3876.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9031000000-31345cb74c25ba581782	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (5 TMS) - 70eV, Positive	splash10-00di-1011119000-4e9da45e71f2d8ecf3cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine GC-MS ("7-Hydroxy-6-methyl-8-ribityl lumazine,3TBDMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 10V, Positive-QTOF	splash10-01t9-0049000000-c96549d32e50830eb68e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 20V, Positive-QTOF	splash10-08fr-5291000000-f24a253e13e58999151e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 40V, Positive-QTOF	splash10-08i0-2910000000-cf0790ca9d8484d3a659	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 10V, Negative-QTOF	splash10-0089-3090000000-ae929200294d52194b44	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 20V, Negative-QTOF	splash10-0006-9100000000-b54d6bfe5deeef630a9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 40V, Negative-QTOF	splash10-0006-9800000000-7eba918d7919fe2c040c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 10V, Positive-QTOF	splash10-004j-0409000000-29d1140e0df4e7517be1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 20V, Positive-QTOF	splash10-0a4i-1093000000-92e87bd1573b8696c107	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 40V, Positive-QTOF	splash10-0a4i-0790000000-e5d913a0bdfaa904384d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 10V, Negative-QTOF	splash10-056r-0069000000-9efece673f44ae85fa67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 20V, Negative-QTOF	splash10-066v-2390000000-e6f235ac58abf1514d1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-6-methyl-8-ribityl lumazine 40V, Negative-QTOF	splash10-006x-5910000000-0fd8a00cea868010c4bd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Riboflavin Metabolism

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023352

KNApSAcK ID

Not Available

Chemspider ID

20100757

KEGG Compound ID

C05995

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

27581

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kjer-Nielsen L, Patel O, Corbett AJ, Le Nours J, Meehan B, Liu L, Bhati M, Chen Z, Kostenko L, Reantragoon R, Williamson NA, Purcell AW, Dudek NL, McConville MJ, O'Hair RA, Khairallah GN, Godfrey DI, Fairlie DP, Rossjohn J, McCluskey J: MR1 presents microbial vitamin B metabolites to MAIT cells. Nature. 2012 Nov 29;491(7426):717-23. doi: 10.1038/nature11605. Epub 2012 Oct 10. [PubMed:23051753 ]
Reantragoon R, Corbett AJ, Sakala IG, Gherardin NA, Furness JB, Chen Z, Eckle SB, Uldrich AP, Birkinshaw RW, Patel O, Kostenko L, Meehan B, Kedzierska K, Liu L, Fairlie DP, Hansen TH, Godfrey DI, Rossjohn J, McCluskey J, Kjer-Nielsen L: Antigen-loaded MR1 tetramers define T cell receptor heterogeneity in mucosal-associated invariant T cells. J Exp Med. 2013 Oct 21;210(11):2305-20. doi: 10.1084/jem.20130958. Epub 2013 Oct 7. [PubMed:24101382 ]

Showing metabocard for 7-Hydroxy-6-methyl-8-ribityl lumazine (HMDB0004256)

MOL for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

3D MOL for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

3D SDF for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

3D-SDF for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

PDB for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

3D PDB for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

SMILES for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

INCHI for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

Structure for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

3D Structure for HMDB0004256 (7-Hydroxy-6-methyl-8-ribityl lumazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra